3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile

C13H22N2O2 — CID 58461553

IUPAC3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
SMILESCCC(CC)(COCCC#N)COCCC#N
InChIInChI=1S/C13H22N2O2/c1-3-13(4-2,11-16-9-5-7-14)12-17-10-6-8-15/h3-6,9-12H2,1-2H3
InChIKeyOLKCMAOMJWPYDC-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.65
Rot. Bonds10

About 3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile

3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile (PubChem CID 58461553) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
PubChem CID58461553
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
SMILESCCC(CC)(COCCC#N)COCCC#N
InChIInChI=1S/C13H22N2O2/c1-3-13(4-2,11-16-9-5-7-14)12-17-10-6-8-15/h3-6,9-12H2,1-2H3
InChIKeyOLKCMAOMJWPYDC-UHFFFAOYSA-N
XLogP2.65
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
3-[2-(2-cyanoethoxymethyl)-3-(2-isocyanoethoxy)-2-(2-isocyanoethoxymethyl)propoxy]propanenitrile
CID 23569594
3-(4-propoxybutoxy)propanenitrile
CID 146175563
6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile
CID 88914376
3-[2,3-bis(2-cyanoethoxy)-2-diethylphosphanylpropoxy]propanenitrile
CID 175823528
3-[[2-[[2-(2,2-diethylbutoxymethyl)-2-ethylbutoxy]methyl]-2-ethylbutoxy]methyl]-3-ethylpentane
CID 129159634
3-[2,2-bis[(3-amino-3-iminopropoxy)methyl]-3-(2-cyanoethoxy)propoxy]propanimidamide;ethane
CID 143800393
3-[2,2-bis(hydroxymethyl)-3-(2-isocyanoethoxy)propoxy]propanenitrile
CID 23382011
3-ethyl-3-(propoxymethyl)pentane
CID 21035931
3-[2-[2-[2-(2-cyanoethoxy)ethoxymethoxy]ethoxymethoxy]ethoxy]propanenitrile
CID 151275278
3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile
CID 158870030
3-(2,2,3-trifluoropropoxy)propanenitrile
CID 177253506

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile?
The IUPAC name of 3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile (CID 58461553) is 3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile.
What is the SMILES notation for 3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile?
The canonical SMILES for 3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile is CCC(CC)(COCCC#N)COCCC#N.
What is the InChIKey of 3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile?
The InChIKey is OLKCMAOMJWPYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-3-13(4-2,11-16-9-5-7-14)12-17-10-6-8-15/h3-6,9-12H2,1-2H3.
What are the key properties of 3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile?
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile has a molecular weight of 238.33 g/mol, XLogP of 2.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile is sourced from PubChem (CID 58461553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).